Geometry & MOs

Info

ID:	263272
PubChem CID:	103351048
Reduced:	BrCl2N2O2H11C14 (1)
Stoich.:	AB2C2D2E11F14 (1)
Weight, g/mol:	345.99868
ΔH_f, kcal/mol:	19.25
Dipole, Da:	3.64
IP(EA), eV:	-8.85(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-bromo-5-nitrophenyl)methyl]-1-oxothian-4-amine

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Cl)NCC2=CC(=CC(=C2)Br)[N+](=O)[O-])Cl

DOS

IR

Vibrations